Ge.txt

#
# ATOMIC SCATTERING POWER
#
# These data, computed for neutral atoms and ions are valid for the full
# range of sin(theta)/lambda from 0.0 to 6.0 A-1.This table have been
# developed from fits of o linear combination of five Gaussians to the
# values of the scattering factors tabulated in "International tables for
# Crystallography (1992) [Vol. C. Dordrecht: Kluwer Academic Publishers].
# For a detailed discussion of the underlying validity of the
# information contained in these directories see, for example:
#
#         New Analytical Scattering Factor Functions for Free Atoms
#                   and Ions for Free Atoms and Ions
#                      D. Waasmaier & A. Kirfel
#                   Acta Cryst. (1995). A51, 416-413
#
# fo the non-dispersive part of the atomic scattering factor is a
# function of the selected element and of sin(theta)/lambda, where
# lambda is the photon wavelength and theta is incident angle.
# This function can be approximated by a function:
#
#   fo[k] = c + [SUM a_i*EXP(-b_i*(k^2))]
#               i=1,5
#
# where k = sin(theta) / lambda and c, a_i and b_i
# are the coefficients tabulated in this file (in columns:
# a1  a2  a3  a4  a5  c  b1  b2  b3  b4  b5

16.540613  1.567900  3.727829  3.345098  6.785079  0.018726   2.866618  0.012198 13.432163 58.866047  0.210974

#
# STRUCTURE FACTOR
#
# Following the treatment presented in "Theory of X-Ray Diffraction in Crystals"
# by William H. Zachariasen, the structure factor is defined as:
#
#   Fo[H] = [SUM fo_k * EXP(i*H*r_k)]
#           k={atoms in the unit cell}
#
# The unit cell dimensions (Angstroms and degrees)
# a b c alpha beta gamma

5.65735 5.65735 5.65735 90.0000 90.0000 90.0000 0.0 0.0 0.0 0.0 0.0

# atoms coordinates in unit cell:
# AtomicNumber  Fraction  X  Y  Z

32 1.0 0.0  0.0  0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 0.0  0.5  0.5 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 0.5  0.0  0.5 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 0.5  0.5  0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 .25  .25  .25 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 .25  .75  .75 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 .75  .25  .75 0.0 0.0 0.0 0.0 0.0 0.0
32 1.0 .75  .75  .25 0.0 0.0 0.0 0.0 0.0 0.0